3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

C12H17N5O2S2 — CID 2386023

IUPAC3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N)c1
InChIInChI=1S/C12H17N5O2S2/c1-3-16(4-2)21(18,19)10-7-5-6-9(8-10)11-14-15-12(20)17(11)13/h5-8H,3-4,13H2,1-2H3,(H,15,20)
InChIKeyLPMYTHUNDOTECD-UHFFFAOYSA-N
MW327.44 g/mol
LogP1.35
Rot. Bonds5

About 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (PubChem CID 2386023) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
PubChem CID2386023
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N)c1
InChIInChI=1S/C12H17N5O2S2/c1-3-16(4-2)21(18,19)10-7-5-6-9(8-10)11-14-15-12(20)17(11)13/h5-8H,3-4,13H2,1-2H3,(H,15,20)
InChIKeyLPMYTHUNDOTECD-UHFFFAOYSA-N
XLogP1.35
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (CID 2386023) is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2N)c1.
What is the InChIKey of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The InChIKey is LPMYTHUNDOTECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-3-16(4-2)21(18,19)10-7-5-6-9(8-10)11-14-15-12(20)17(11)13/h5-8H,3-4,13H2,1-2H3,(H,15,20).
What are the key properties of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide has a molecular weight of 327.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2386023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).